Publication:

Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential

Date

2022
Journal article
https://doi.org/10.1021/acs.jctc.1c00978
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dc.contributor.authorCools-Ceuppens, Maarten
dc.contributor.authorDambre, Joni
dc.contributor.authorVerstraelen, Toon
dc.contributor.imecauthorDambre, Joni
dc.contributor.orcidimecDambre, Joni::0000-0002-9373-1210
dc.date.accessioned2022-08-31T10:45:32Z
dc.date.available2022-06-26T02:27:56Z
dc.date.available2022-06-28T10:08:10Z
dc.date.available2022-08-31T10:45:32Z
dc.date.embargo9999-12-31
dc.date.issued2022
dc.description.wosFundingTextThis work is supported by the Fund for Scientific Research Flanders (FWO, Grant No. 11D0420N) . The work is furthermore supported by the Research Board of Ghent University (BOF) . The computational resources (Stevin Supercomputer Infrastructure) and services used in this work were provided by the VSC (Flemish Supercomputer Center) , funded by Ghent University, FWO, and the Flemish Government-department EWI.
dc.identifier.doi10.1021/acs.jctc.1c00978
dc.identifier.issn1549-9618
dc.identifier.pmidMEDLINE:35171606
dc.identifier.urihttps://imec-publications.be/handle/20.500.12860/40027
dc.publisherAMER CHEMICAL SOC
dc.source.beginpage1672
dc.source.endpage1691
dc.source.issue3
dc.source.journalJOURNAL OF CHEMICAL THEORY AND COMPUTATION
dc.source.numberofpages20
dc.source.volume18
dc.subject.keywordsREACTIVE FORCE-FIELD
dc.subject.keywordsMOLECULAR-DYNAMICS
dc.subject.keywordsBERRY-PHASE
dc.subject.keywordsBASIS-SETS
dc.subject.keywordsEXCHANGE
dc.subject.keywordsCHARGE
dc.subject.keywordsEQUATIONS
dc.title

Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential

dc.typeJournal article
dspace.entity.typePublication
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